Information card for entry 4065967

Structure parameters

• Formula: C31 H31 Cl N2 O3 P Pd
• Calculated formula: C31 H31 Cl N2 O3 P Pd
• SMILES: [Pd]12(c3c(O[P]1(c1ccccc1)c1ccccc1)cccc3C1=[N]2C(CN1c1ccc(OC)cc1)C(C)C)Cl.O
• Title of publication: Unsymmetrical Chiral PCN Pincer Palladium(II) and Nickel(II) Complexes of (Imidazolinyl)aryl Phosphinite Ligands: Synthesis via Ligand C−H Activation, Crystal Structures, and Catalytic Studies
• Authors of publication: Zhang, Ben-Shang; Wang, Wei; Shao, Dan-Dan; Hao, Xin-Qi; Gong, Jun-Fang; Song, Mao-Ping
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 11
• Pages of publication: 2579
• a: 15.395 ± 0.003 Å
• b: 13.024 ± 0.003 Å
• c: 15.65 ± 0.003 Å
• α: 90°
• β: 99.36 ± 0.03°
• γ: 90°
• Cell volume: 3096.1 ± 1.1 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No